{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(3-methoxyphenyl)methyl]methylamine

• ChemBase编号: 346911
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: n1c(noc1CN(Cc1cc(OC)ccc1)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1cccc(c1)CN(Cc1onc(n1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H18ClN3O2/c1-22(11-13-4-3-5-16(10-13)23-2)12-17-20-18(21-24-17)14-6-8-15(19)9-7-14/h3-10H,11-12H2,1-2H3
• InChIKey: BGOPUQBRKQAHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.014643
• LogD (pH = 7.4): 4.2424164
• Log P: 4.3412876
• 摩尔折射率: 105.8355 cm^3
• 极化性: 36.739414 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.85
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5